tert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate

C26H43NO3 — CID 151849191

IUPACtert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCc1ccc(C(C[C@@H]2CCCN2C(=O)OC(C)(C)C)OC)cc1
InChIInChI=1S/C26H43NO3/c1-6-7-8-9-10-11-13-21-15-17-22(18-16-21)24(29-5)20-23-14-12-19-27(23)25(28)30-26(2,3)4/h15-18,23-24H,6-14,19-20H2,1-5H3/t23-,24?/m0/s1
InChIKeySIHPTXQWFGDWFW-UXMRNZNESA-N
MW417.63 g/mol
LogP7.07
Rot. Bonds11

About tert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 151849191) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate
PubChem CID151849191
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Nametert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCc1ccc(C(C[C@@H]2CCCN2C(=O)OC(C)(C)C)OC)cc1
InChIInChI=1S/C26H43NO3/c1-6-7-8-9-10-11-13-21-15-17-22(18-16-21)24(29-5)20-23-14-12-19-27(23)25(28)30-26(2,3)4/h15-18,23-24H,6-14,19-20H2,1-5H3/t23-,24?/m0/s1
InChIKeySIHPTXQWFGDWFW-UXMRNZNESA-N
XLogP7.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate (CID 151849191) is tert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate is CCCCCCCCc1ccc(C(C[C@@H]2CCCN2C(=O)OC(C)(C)C)OC)cc1.
What is the InChIKey of tert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is SIHPTXQWFGDWFW-UXMRNZNESA-N. The full InChI is InChI=1S/C26H43NO3/c1-6-7-8-9-10-11-13-21-15-17-22(18-16-21)24(29-5)20-23-14-12-19-27(23)25(28)30-26(2,3)4/h15-18,23-24H,6-14,19-20H2,1-5H3/t23-,24?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 417.63 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151849191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).